The pyrolysis of coal is the common process and basis of all the thermochemical conversion processes of coal, and the research on pyrolysis process has been a hot topic in the field of coal science research.According to the research of coal pyrolysis process, besides the experimental research, the model research is also a By comparing the similarities and differences between experimental results and simulated results under the same conditions, the correctness of the assumptions used in establishing the model can be judged to obtain some reaction process information that can not be observed experimentally.Model studies in the catalytic and In the field of materials, the calculation has been widely and successfully applied, but for the coal, the huge amount of atoms contained in the unit structure of the coal causes a huge amount of calculation and can not use the quantum chemical calculation method from the microscopic point of view. Therefore, The coal pyrolysis reaction model (such as FG-DVC model, CPD model) is still generally a macro model, the introduction of a number of empirical parameters in the assumed reaction network, the model parameters can be obtained through experiments to predict.
Combining the advantages of microscopic and macroscopic research, researchers at the Center for Energy and Power Research, Institute of Engineering Thermophysics, Chinese Academy of Sciences, conducted a study on the pyrolysis process of coal from a mesoscopic point of view.According to the covalent bond 'rupture-formation' Mechanism and the theory of osmotic inversion of covalent bond, the Boltzmann-Monte Carlo-Percolation model of coal pyrolysis process is established by using the Boltzmann-Monte Carlo method and the infiltration equation in combination. The model can be used under the conditions without the empirical parameters Quantitative simulation of bond structure changes and product generation trends in the pyrolysis of coal can also be used to quantify / quantify volatilities, gas yields, gas oils and tar yields of different coal with the introduction of an empirical parameter. Semi-quantitative prediction.
Relevant research results were published in Fuel and Fuel Processing Technology.The research has been funded by the National Natural Science Foundation of China and national key research and development programs.
Figure 1. 'Fracture-generative' mechanism of coal pyrolysis
Figure 2. B-M-P model predicts coal covalent bond changes
Figure 3. B-M-P model for predicting different volatile fractions of coal
